General Information of the Compound
Compound ID
CP0931314
Compound Name
7-[(Benzyl-methyl-amino)-pyridin-4-yl-methyl]-quinolin-8-ol
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Structure
Formula
C23H21N3O
Molecular Weight
355.441
Canonical SMILES
CN(Cc1ccccc1)C(c1ccncc1)c1ccc2cccnc2c1O
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InChI
InChI=1S/C23H21N3O/c1-26(16-17-6-3-2-4-7-17)22(19-11-14-24-15-12-19)20-10-9-18-8-5-13-25-21(18)23(20)27/h2-15,22,27H,16H2,1H3
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InChIKey
JHFVJKJAKNOTNA-UHFFFAOYSA-N
Physicochemical Property
logP
4.5568
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
49.25
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
27

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 51352694
SID: 121271551
ChEMBL ID
CHEMBL4466135
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT06765, Hepcidin
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000031 MDCK Canis lupus familiaris (Dog)  1
1
IC50 < 50000 nM
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